tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate

C17H31N3O5 — CID 71936823

IUPACtert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)NCC1COCCO1
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(22)20-7-5-4-6-13(20)10-18-15(21)19-11-14-12-23-8-9-24-14/h13-14H,4-12H2,1-3H3,(H2,18,19,21)
InChIKeyZYUDREHDQMWENF-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.49
Rot. Bonds4

About tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate (PubChem CID 71936823) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
PubChem CID71936823
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNC(=O)NCC1COCCO1
InChIInChI=1S/C17H31N3O5/c1-17(2,3)25-16(22)20-7-5-4-6-13(20)10-18-15(21)19-11-14-12-23-8-9-24-14/h13-14H,4-12H2,1-3H3,(H2,18,19,21)
InChIKeyZYUDREHDQMWENF-UHFFFAOYSA-N
XLogP1.49
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103896929
tert-butyl 2-[(oxan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 106633797
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(oxetan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103874776
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
CID 97006807
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2S)-2-[[2-[4-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]methyl]piperidine-1-carboxylate
CID 95282922
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
3-[1-(1,4-dioxan-2-ylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 62216383
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate (CID 71936823) is tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNC(=O)NCC1COCCO1.
What is the InChIKey of tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate?
The InChIKey is ZYUDREHDQMWENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-17(2,3)25-16(22)20-7-5-4-6-13(20)10-18-15(21)19-11-14-12-23-8-9-24-14/h13-14H,4-12H2,1-3H3,(H2,18,19,21).
What are the key properties of tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,4-dioxan-2-ylmethylcarbamoylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71936823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).